ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49237543

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	5.36	-36.46	2	5	1	52	279.36	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	3.14	-10.64	1	5	0	51	278.352	8	↓ MOL2 SDF SMILES Flexibase

49237582

Analogs

37802285
37802286
37802288
37802292

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	6.58	-35.93	2	4	1	43	283.779	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	4.36	-9.24	1	4	0	42	282.771	7	↓ MOL2 SDF SMILES Flexibase

49237616

Analogs

37802524
37802528
37802529

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	7.52	-35.55	2	4	1	43	277.388	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	5.3	-8.45	1	4	0	42	276.38	7	↓ MOL2 SDF SMILES Flexibase

37598336

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.33	6.67	-30.09	2	6	0	83	292.335	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	4.83	-49.77	1	6	-1	82	291.327	9	↓ MOL2 SDF SMILES Flexibase

37816442

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	6.74	-39.55	2	4	1	46	267.324	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	5.46	-13.53	1	4	0	42	266.316	7	↓ MOL2 SDF SMILES Flexibase

37816501

Analogs

7792681

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	7.35	-38.55	2	4	1	46	263.361	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	6.07	-12.18	1	4	0	42	262.353	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544994
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 544994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=544994&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "544994"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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